N-[3-(1H-imidazol-1-yl)propyl]-3-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 313294
• 分子式: C29H33N5O4S
• 平均质量: 547.66842
• 单一同位素质量: 547.22532556
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(c(c(cc1)OC)C)C)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C29H33N5O4S/c1-21-22(2)28(38-3)11-10-23(21)19-32-26-16-24(29(35)31-12-7-14-34-15-13-30-20-34)17-27(18-26)39(36,37)33-25-8-5-4-6-9-25/h4-6,8-11,13,15-18,20,32-33H,7,12,14,19H2,1-3H3,(H,31,35)
• InChIKey: ZHNMHGCRGWPVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(4-methoxy-2,3-dimethylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.731937
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0330775
• LogD (pH = 7.4): 3.341705
• Log P: 3.351711
• 摩尔折射率: 155.0232 cm^3
• 极化性: 58.578598 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.0
• LOG S: -7.02
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 10